ethane;ethanimine;(E)-1-fluoroprop-1-ene;(Z)-1-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]prop-1-en-2-amine

C21H37FN6 — CID 142996735

IUPACethane;ethanimine;(E)-1-fluoroprop-1-ene;(Z)-1-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]prop-1-en-2-amine
SMILESC/C=C/F.CC.CCCC1=C(Cn2ccnc2)N=CN(/C=C(/C)N)C1.[H]/N=C/C
InChIInChI=1S/C14H21N5.C3H5F.C2H5N.C2H6/c1-3-4-13-8-19(7-12(2)15)11-17-14(13)9-18-6-5-16-10-18;1-2-3-4;1-2-3;1-2/h5-7,10-11H,3-4,8-9,15H2,1-2H3;2-3H,1H3;2-3H,1H3;1-2H3/b12-7-;2*3-2+;
InChIKeyHVAQGTQFQLNWMF-WYCCRGJGSA-N
MW392.57 g/mol
LogP5.27
Rot. Bonds5

About ethane;ethanimine;(E)-1-fluoroprop-1-ene;(Z)-1-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]prop-1-en-2-amine

ethane;ethanimine;(E)-1-fluoroprop-1-ene;(Z)-1-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]prop-1-en-2-amine (PubChem CID 142996735) has the molecular formula C21H37FN6 and a molecular weight of 392.57 g/mol. Its IUPAC name is ethane;ethanimine;(E)-1-fluoroprop-1-ene;(Z)-1-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]prop-1-en-2-amine.

Molecular Properties

Compound Nameethane;ethanimine;(E)-1-fluoroprop-1-ene;(Z)-1-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]prop-1-en-2-amine
PubChem CID142996735
Molecular FormulaC21H37FN6
Molecular Weight392.57 g/mol
Exact Mass392.31
IUPAC Nameethane;ethanimine;(E)-1-fluoroprop-1-ene;(Z)-1-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]prop-1-en-2-amine
SMILESC/C=C/F.CC.CCCC1=C(Cn2ccnc2)N=CN(/C=C(/C)N)C1.[H]/N=C/C
InChIInChI=1S/C14H21N5.C3H5F.C2H5N.C2H6/c1-3-4-13-8-19(7-12(2)15)11-17-14(13)9-18-6-5-16-10-18;1-2-3-4;1-2-3;1-2/h5-7,10-11H,3-4,8-9,15H2,1-2H3;2-3H,1H3;2-3H,1H3;1-2H3/b12-7-;2*3-2+;
InChIKeyHVAQGTQFQLNWMF-WYCCRGJGSA-N
XLogP5.27
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.57
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethane;ethanimine;(E)-1-fluoroprop-1-ene;(Z)-1-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]prop-1-en-2-amine with MolForge

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Related Compounds

1-Subsituted 1H-imidazole, 14
CID 25116047
1-methyl-3-[(1E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraenyl]imidazol-1-ium bromide
CID 44429842
1-[(Z)-octadec-9-enyl]imidazole
CID 44265692
1-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]imidazol-3-ium
CID 49767911
N-geranylimidazol
CID 13309275
(2S)-N-(2-imidazol-1-ylethyl)-N,6-dimethylhept-5-en-2-amine
CID 164642173
1-(6-Fluoro-2,4-dimethylcyclohexa-1,3-dien-1-yl)imidazole
CID 56976663
3-Fluoro-3-(3-imidazol-1-ylpropyl)cyclohexa-1,5-diene-1,4-diamine
CID 90030980
1-Fluoro-3-(4-imidazol-1-ylcyclohexa-1,5-dien-1-yl)pentan-2-amine
CID 134316493
N-propyl-1-[(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)methyl]imidazol-4-amine
CID 134525325
1-[(2E)-5-fluoro-2-(2-fluoroprop-2-enylidene)hept-4-enyl]-N-prop-1-en-2-ylimidazol-4-amine
CID 134525386
5-ethyl-6-[[2-(3-fluoro-4,5-dihydro-3H-azepin-2-yl)imidazol-1-yl]methyl]-3-(2-methylpropanimidoyl)pyrimidin-4-imine
CID 142996608

Frequently Asked Questions

What is the IUPAC name of ethane;ethanimine;(E)-1-fluoroprop-1-ene;(Z)-1-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]prop-1-en-2-amine?
The IUPAC name of ethane;ethanimine;(E)-1-fluoroprop-1-ene;(Z)-1-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]prop-1-en-2-amine (CID 142996735) is ethane;ethanimine;(E)-1-fluoroprop-1-ene;(Z)-1-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]prop-1-en-2-amine.
What is the SMILES notation for ethane;ethanimine;(E)-1-fluoroprop-1-ene;(Z)-1-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]prop-1-en-2-amine?
The canonical SMILES for ethane;ethanimine;(E)-1-fluoroprop-1-ene;(Z)-1-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]prop-1-en-2-amine is C/C=C/F.CC.CCCC1=C(Cn2ccnc2)N=CN(/C=C(/C)N)C1.[H]/N=C/C.
What is the InChIKey of ethane;ethanimine;(E)-1-fluoroprop-1-ene;(Z)-1-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]prop-1-en-2-amine?
The InChIKey is HVAQGTQFQLNWMF-WYCCRGJGSA-N. The full InChI is InChI=1S/C14H21N5.C3H5F.C2H5N.C2H6/c1-3-4-13-8-19(7-12(2)15)11-17-14(13)9-18-6-5-16-10-18;1-2-3-4;1-2-3;1-2/h5-7,10-11H,3-4,8-9,15H2,1-2H3;2-3H,1H3;2-3H,1H3;1-2H3/b12-7-;2*3-2+;.
What are the key properties of ethane;ethanimine;(E)-1-fluoroprop-1-ene;(Z)-1-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]prop-1-en-2-amine?
ethane;ethanimine;(E)-1-fluoroprop-1-ene;(Z)-1-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]prop-1-en-2-amine has a molecular weight of 392.57 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethanimine;(E)-1-fluoroprop-1-ene;(Z)-1-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]prop-1-en-2-amine is sourced from PubChem (CID 142996735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).